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NCID-ZINC01684943

 MMsINC code: MMs02318230
Type: Ionized
Formula: C4H5N4O2S-
SMILES:   S(=O)([O-])c1nc(N)cc(n1)N
InChI:   InChI=1/C4H6N4O2S/c5-2-1-3(6)8-4(7-2)11(9)10/h1H,(H,9,10)(H4,5,6,7,8)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.76209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.176 g/mol  logS: -1.22483  SlogP: -1.121  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75454e-08  Sterimol/B1: 2.18453  Sterimol/B2: 2.18547  Sterimol/B3: 4.51424
  Sterimol/B4: 4.51452  Sterimol/L: 9.63793 
 
 Surface and Volume Properties
  Accessible surface: 330.002  Positive charged surface: 185.582  Negative charged surface: 144.42  Volume: 131.375
  Hydrophobic surface: 54.1413  Hydrophilic surface: 275.8607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02318229
NCID-ZINC01684943